3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride

C12H16ClNO4S — CID 113470453

IUPAC3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride
SMILESCOCC(C)(C)NC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H16ClNO4S/c1-12(2,8-18-3)14-11(15)9-5-4-6-10(7-9)19(13,16)17/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyLCEQJQMZDUTHQA-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.77
Rot. Bonds5

About 3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride

3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride (PubChem CID 113470453) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride
PubChem CID113470453
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride
SMILESCOCC(C)(C)NC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H16ClNO4S/c1-12(2,8-18-3)14-11(15)9-5-4-6-10(7-9)19(13,16)17/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyLCEQJQMZDUTHQA-UHFFFAOYSA-N
XLogP1.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 113470451
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
3-chloro-4-hydroxy-N-(1-methoxy-2-methylpropan-2-yl)benzamide
CID 113470520
methyl 2-[[3-(ethylsulfamoyl)benzoyl]amino]-2-methylpropanoate
CID 43074354
N-(1-aminooxy-2-methylpropan-2-yl)-3-chlorobenzamide
CID 39347226
3-chlorosulfonylbenzoic acid;hydrochloride
CID 87060062
3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 18072891
(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
CID 106668652
N-tert-butyl-3-(tribromomethylsulfonyl)benzamide
CID 164778887
3-[(2-methoxyphenyl)sulfamoyl]-N-(2-methylbutan-2-yl)benzamide
CID 51185857
methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate
CID 54122544
3-bromo-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368395

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride (CID 113470453) is 3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride is COCC(C)(C)NC(=O)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is LCEQJQMZDUTHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-12(2,8-18-3)14-11(15)9-5-4-6-10(7-9)19(13,16)17/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of 3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride?
3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 305.78 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 113470453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).